Time-scale bridging potentials for realistic molecular dynamics simulations

Project Information

TIME-BRIDGE

Grant agreement ID: 639211

DOI

10.3030/639211

Project closed

EC signature date 23 February 2015

Start date 1 July 2015

End date 31 December 2020

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 499 375,00

EU contribution

€ 1 499 375,00

Coordinated by

UNIVERSITY OF STUTTGART
Germany

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (43)

Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations

Author(s): Won-Seok Ko, Alexander Stukowski, Raheleh Hadian, Ali Nematollahi, Jong Bae Jeon, Won Seok Choi, Gerhard Dehm, Jörg Neugebauer, Christoph Kirchlechner, Blazej Grabowski
Published in: Acta Materialia, Issue 197, 2020, Page(s) 54-68, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2020.07.029

Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper

Author(s): Nicolas J. Peter, Timofey Frolov, Maria J. Duarte, Raheleh Hadian, Colin Ophus, Christoph Kirchlechner, Christian H. Liebscher, Gerhard Dehm
Published in: Physical Review Letters, Issue 121/25, 2018, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.121.255502

A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc

Author(s): Ankit Gupta, Bengü Tas, Dominique Korbmacher, Biswanath Dutta, Yulia Neitzel, Blazej Grabowski, Tilmann Hickel, Vladimir Esin, Sergiy V. Divinski, Gerhard Wilde, Jörg Neugebauer
Published in: Materials, Issue 14/8, 2021, Page(s) 1837, ISSN 1996-1944
Publisher: MDPI Open Access Publishing
DOI: 10.3390/ma14081837

Design of a V–Ti–Ni alloy with superelastic nano-precipitates

Author(s): J.-L. Zhang, J.L. Cann, S.B. Maisel, K. Qu, E. Plancher, H. Springer, E. Povoden-Karadeniz, P. Gao, Y. Ren, B. Grabowski, C.C. Tasan
Published in: Acta Materialia, Issue 196, 2020, Page(s) 710-722, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2020.07.023

Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys

Author(s): Yuji Ikeda, Konstantin Gubaev, Jörg Neugebauer, Blazej Grabowski, Fritz Körmann
Published in: npj Computational Materials, Issue 7/1, 2021, ISSN 2057-3960
Publisher: Nature portfolio
DOI: 10.1038/s41524-021-00502-y

Ab initio vibrational free energies including anharmonicity for multicomponent alloys

Author(s): Blazej Grabowski, Yuji Ikeda, Prashanth Srinivasan, Fritz Körmann, Christoph Freysoldt, Andrew Ian Duff, Alexander Shapeev, Jörg Neugebauer
Published in: npj Computational Materials, Issue 5/1, 2019, Page(s) 6, ISSN 2057-3960
Publisher: Nature portfolio
DOI: 10.1038/s41524-019-0218-8

Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni

Author(s): Li-Fang Zhu, Fritz Körmann, Andrei V. Ruban, Jörg Neugebauer, Blazej Grabowski
Published in: Physical Review B, Issue 101/14, 2020, Page(s) 12, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.101.144108

Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio

Author(s): Albert Glensk, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer, Jürgen Neuhaus, Klaudia Hradil, Winfried Petry, Michael Leitner
Published in: Physical Review Letters, Issue 123/23, 2019, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.123.235501

GB code: A grain boundary generation code

Author(s): R. Hadian, B. Grabowski, J. Neugebauer
Published in: Journal of Open Source Software, Issue 3/29, 2018, Page(s) 900, ISSN 2475-9066
Publisher: Journal of Open Source Software
DOI: 10.21105/joss.00900

Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys

Author(s): Shoji Ishibashi, Yuji Ikeda, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review Materials, Issue 4/2, 2020, Page(s) 15, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.4.023608

Fast anharmonic free energy method with an application to vacancies in ZrC

Author(s): Thomas A. Mellan, Andrew I. Duff, Blazej Grabowski, Michael W. Finnis
Published in: Physical Review B, Issue 100/2, 2019, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.100.024303

Crystal structure and phase stability of Co2N: A combined first-principles and experimental study

Author(s): Yuji Ikeda, Tanja S. Lehmann, Marc Widenmeyer, Mauro Coduri, Blazej Grabowski, Rainer Niewa
Published in: Journal of Alloys and Compounds, Issue 854, 2021, Page(s) 156341, ISSN 0925-8388
Publisher: Elsevier BV
DOI: 10.1016/j.jallcom.2020.156341

Dissecting functional degradation in NiTi shape memory alloys containing amorphous regions via atomistic simulations

Author(s): Won-Seok Ko, Won Seok Choi, Guanglong Xu, Pyuck-Pa Choi, Yuji Ikeda, Blazej Grabowski
Published in: Acta Materialia, Issue 202, 2021, Page(s) 331-349, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2020.10.070

Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium

Author(s): D. Korbmacher, A. Glensk, A. I. Duff, M. W. Finnis, B. Grabowski, J. Neugebauer
Published in: Physical Review B, Issue 100/10, 2019, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.100.104110

Design of a dual-phase hcp-bcc high entropy alloy strengthened by ω nanoprecipitates in the Sc-Ti-Zr-Hf-Re system

Author(s): Lukasz Rogal, Yuji Ikeda, Minjie Lai, Fritz Körmann, Alicja Kalinowska, Blazej Grabowski
Published in: Materials & Design, Issue 192, 2020, Page(s) 108716, ISSN 0264-1275
Publisher: Elsevier BV
DOI: 10.1016/j.matdes.2020.108716

Frontiers in atomistic simulations of high entropy alloys

Author(s): Alberto Ferrari, Biswanath Dutta, Konstantin Gubaev, Yuji Ikeda, Prashanth Srinivasan, Blazej Grabowski, Fritz Körmann
Published in: Journal of Applied Physics, Issue 128/15, 2020, Page(s) 150901, ISSN 0021-8979
Publisher: American Institute of Physics
DOI: 10.1063/5.0025310

Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study

Author(s): Irina Stockem, Anders Bergman, Albert Glensk, Tilmann Hickel, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer, Björn Alling
Published in: Physical Review Letters, Issue 121/12, 2018, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.121.125902

Phonon broadening in high entropy alloys

Author(s): Fritz Körmann, Yuji Ikeda, Blazej Grabowski, Marcel H. F. Sluiter
Published in: npj Computational Materials, Issue 3/1, 2017, Page(s) 36, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-017-0037-8

Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys

Author(s): S. B. Maisel, W.-S. Ko, J.-L. Zhang, B. Grabowski, J. Neugebauer
Published in: Physical Review Materials, Issue 1/3, 2017, Page(s) 033610, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/PhysRevMaterials.1.033610

Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy

Author(s): Lukasz Rogal, Piotr Bobrowski, Fritz Körmann, Sergiy Divinski, Frank Stein, Blazej Grabowski
Published in: Scientific Reports, Issue 7/1, 2017, Page(s) 2209, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-017-02385-w

Accurate electronic free energies of the 3 d , 4 d , and 5 d transition metals at high temperatures

Author(s): Xi Zhang, Blazej Grabowski, Fritz Körmann, Christoph Freysoldt, Jörg Neugebauer
Published in: Physical Review B, Issue 95/16, 2017, Page(s) 165126, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.95.165126

Efficient approach to compute melting properties fully from ab initio with application to Cu

Author(s): Li-Fang Zhu, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review B, Issue 96/22, 2017, Page(s) 224202, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.96.224202

Ab initio modelling of solute segregation energies to a general grain boundary

Author(s): Liam Huber, Blazej Grabowski, Matthias Militzer, Jörg Neugebauer, Jörg Rottler
Published in: Acta Materialia, Issue 132, 2017, Page(s) 138-148, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2017.04.024

Advanced data mining in field ion microscopy

Author(s): Shyam Katnagallu, Baptiste Gault, Blazej Grabowski, Jörg Neugebauer, Dierk Raabe, Ali Nematollahi
Published in: Materials Characterization, Issue 146, 2018, Page(s) 307, ISSN 1044-5803
Publisher: Elsevier BV
DOI: 10.1016/j.matchar.2018.02.040

Calculating free energies of point defects from ab initio

Author(s): Xi Zhang, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Published in: Computational Materials Science, Issue 148, 2018, Page(s) 249-259, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2018.02.042

Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles

Author(s): Won-Seok Ko, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review Materials, Issue 2/3, 2018, Page(s) 030601(R), ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/PhysRevMaterials.2.030601

Migration mechanisms of a faceted grain boundary

Author(s): R. Hadian, B. Grabowski, M. W. Finnis, J. Neugebauer
Published in: Physical Review Materials, Issue 2/4, 2018, Page(s) 043601, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/PhysRevMaterials.2.043601

Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni

Author(s): Yilun Gong, Blazej Grabowski, Albert Glensk, Fritz Körmann, Jörg Neugebauer, Roger C. Reed
Published in: Physical Review B, Issue 97/21, 2018, Page(s) 214106, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.97.214106

Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys

Author(s): Yuji Ikeda, Blazej Grabowski, Fritz Körmann
Published in: Materials Characterization, Issue 147, 2018, Page(s) 464, ISSN 1044-5803
Publisher: Elsevier BV
DOI: 10.1016/j.matchar.2018.06.019

Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires

Author(s): Gh. Ali Nematollahi, Blazej Grabowski, Dierk Raabe, Jörg Neugebauer
Published in: Acta Materialia, Issue 111, 2016, Page(s) 321-334, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2016.03.052

From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

Author(s): Liang-Feng Huang, Blazej Grabowski, Jian Zhang, Min-Jie Lai, C. Cem Tasan, Stefanie Sandlöbes, Dierk Raabe, Jörg Neugebauer
Published in: Acta Materialia, Issue 113, 2016, Page(s) 311-319, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2016.04.059

A QM/MM approach for low-symmetry defects in metals

Author(s): Liam Huber, Blazej Grabowski, Matthias Militzer, Jörg Neugebauer, Jörg Rottler
Published in: Computational Materials Science, Issue 118, 2016, Page(s) 259-268, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2016.03.028

Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries

Author(s): R. Hadian, B. Grabowski, C. P. Race, J. Neugebauer
Published in: Physical Review B, Issue 94/16, 2016, Page(s) 165413, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.94.165413

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

Author(s): Won-Seok Ko, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review B, Issue 92/13, 2015, Page(s) 134107, ISSN 1098-0121
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.92.134107

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

Author(s): B. Alling, F. Körmann, B. Grabowski, A. Glensk, I. A. Abrikosov, J. Neugebauer
Published in: Physical Review B, Issue 93/22, 2016, Page(s) 224411, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.93.224411

Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys

Author(s): Won-Seok Ko, Sascha B. Maisel, Blazej Grabowski, Jong Bae Jeon, Jörg Neugebauer
Published in: Acta Materialia, Issue 123, 2017, Page(s) 90-101, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2016.10.019

Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment

Author(s): Hyun Oh, Duancheng Ma, Gerard Leyson, Blazej Grabowski, Eun Park, Fritz Körmann, Dierk Raabe
Published in: Entropy, Issue 18/9, 2016, Page(s) 321, ISSN 1099-4300
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/e18090321

A machine learning approach to model solute grain boundary segregation

Author(s): Liam Huber, Raheleh Hadian, Blazej Grabowski and Jörg Neugebauer
Published in: npj Computational Materials, Issue 4, 2018, Page(s) 64, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-018-0122-7

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

Author(s): Xi Zhang, B. Grabowski, F. Körmann, A. V. Ruban, Y. Gong, R. C. Reed, T. Hickel and J. Neugebauer
Published in: Physical Review B, Issue 98, 2018, Page(s) 224106, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.1103/physrevb.98.224106

An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al

Author(s): Sedigheh Bigdeli, Li-Fang Zhu, Albert Glensk, Blazej Grabowski, Bonnie Lindahl, Tilmann Hickel, Malin Selleby
Published in: Calphad, Issue 65, 2019, Page(s) 79-85, ISSN 0364-5916
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.calphad.2019.02.008

Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: Strain rate sensitivity, activation volume and strength distribution function

Author(s): N.V. Malyar, B. Grabowski, G. Dehm, C. Kirchlechner
Published in: Acta Materialia, Issue 161, 2018, Page(s) 412-419, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2018.09.045

Basal slip in Laves phases: The synchroshear dislocation

Author(s): Julien Guénolé, Fatim-Zahra Mouhib, Liam Huber, Blazej Grabowski, Sandra Korte-Kerzel
Published in: Scripta Materialia, Issue 166, 2019, Page(s) 134-138, ISSN 1359-6462
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.scriptamat.2019.03.016

A fully automated approach to calculate the melting temperature of elemental crystals

Author(s): Li-Fang Zhu, Jan Janssen, Shoji Ishibashi, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
Published in: Computational Materials Science, Issue 187, 2021, Page(s) 110065, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110065

Thesis and dissertations (3)

Structure, chemistry and nano mechanics of grain boundaries in Cu–Ag alloys

Author(s): Nico Peter
Published in: 2021
Publisher: Ruhr-Universität Bochum

Ab initio study of strongly anharmonic and dynamically unstable systems

Author(s): Dominique Korbmacher
Published in: 2019
Publisher: Ruhr-Universität Bochum

Fully anharmonic self-diffusion coefficients using the Finite Temperature String method

Author(s): Raynol Dsouza
Published in: 2019
Publisher: RWTH Aachen

Other (1)

Machine-learning bias potentials for hyperdynamics

Author(s): Ivan Novikov
Published in: 2020
Publisher: University of Stuttgart